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Abstract

The computational discovery of new bulk materials is now becoming a quite widespread approach. However, the properties of realistic materials are often dominated by the defects and it is necessary to understand their atomic structure and how they impact the properties of materials. One example is the mechanical properties of advanced steels, which can be greatly influenced by grain boundaries (GBs) and segregation of light elements to them. To obtain a better understanding of the structure-property correlations for grain boundaries in bcc-iron, grain boundary energies of all the <100>, <110> and <111> grain boundaries with ∑<15 were calculated with DFT. We present a high-throughput strategy for modifying the rigorous coincidence site lattice GBs in order to find the most stable GB structure. It is found that for certain GBs several starting configurations lead to the same minimum energy structure. The correlations between GB energy and local atomic structure are presented.